# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3678e38b-6e3e-422a-aea2-876dc33e04db/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Tl3SbSe3 / P2_13 (198) / materials id 4876](https://mdr.nims.go.jp/datasets/f2807cfb-af46-442f-8176-7d8791c46ade) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.285545689999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.285545689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.285545689999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.898569510000000, 0.549402820000000, 0.735307450000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.398569510000000, 0.950597180000000, 0.264692550000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.101430490000000, 0.049402820000000, 0.764692550000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.950597180000000, 0.264692550000000, 0.398569510000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.764692550000000, 0.101430490000000, 0.049402820000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.264692550000000, 0.398569510000000, 0.950597180000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.549402820000000, 0.735307450000000, 0.898569510000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.735307450000000, 0.898569510000000, 0.549402820000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.049402820000000, 0.764692550000000, 0.101430490000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.450597180000000, 0.235307450000000, 0.601430490000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.235307450000000, 0.601430490000000, 0.450597180000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.601430490000000, 0.450597180000000, 0.235307450000000 ] mass: 78.960000 - symbol: Sb # 13 coordinates: [ 0.805932640000000, 0.805932640000000, 0.805932640000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.694067360000000, 0.194067360000000, 0.305932640000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.305932640000000, 0.694067360000000, 0.194067360000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.194067360000000, 0.305932640000000, 0.694067360000000 ] mass: 121.760000 - symbol: Tl # 17 coordinates: [ 0.695690640000000, 0.804309360000000, 0.195690640000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.804309360000000, 0.195690640000000, 0.695690640000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.195690640000000, 0.695690640000000, 0.804309360000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.304309360000000, 0.304309360000000, 0.304309360000000 ] mass: 204.383300 - symbol: Tl # 21 coordinates: [ 0.446247970000000, 0.053752030000000, 0.946247970000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.053752030000000, 0.946247970000000, 0.446247970000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.946247970000000, 0.446247970000000, 0.053752030000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.553752030000000, 0.553752030000000, 0.553752030000000 ] mass: 204.383300 - symbol: Tl # 25 coordinates: [ 0.906904980000000, 0.593095020000000, 0.406904980000000 ] mass: 204.383300 - symbol: Tl # 26 coordinates: [ 0.593095020000000, 0.406904980000000, 0.906904980000000 ] mass: 204.383300 - symbol: Tl # 27 coordinates: [ 0.406904980000000, 0.906904980000000, 0.593095020000000 ] mass: 204.383300 - symbol: Tl # 28 coordinates: [ 0.093095020000000, 0.093095020000000, 0.093095020000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.107694263039052, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.107694263039052, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107694263039052 ] # c*unit_cell: lattice: - [ 9.285545689999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.285545689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.285545689999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.898569510000000, 0.549402820000000, 0.735307450000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.398569510000000, 0.950597180000000, 0.264692550000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.101430490000000, 0.049402820000000, 0.764692550000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.950597180000000, 0.264692550000000, 0.398569510000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.764692550000000, 0.101430490000000, 0.049402820000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.264692550000000, 0.398569510000000, 0.950597180000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.549402820000000, 0.735307450000000, 0.898569510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.735307450000000, 0.898569510000000, 0.549402820000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.049402820000000, 0.764692550000000, 0.101430490000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.450597180000000, 0.235307450000000, 0.601430490000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.235307450000000, 0.601430490000000, 0.450597180000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.601430490000000, 0.450597180000000, 0.235307450000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.805932640000000, 0.805932640000000, 0.805932640000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.694067360000000, 0.194067360000000, 0.305932640000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.305932640000000, 0.694067360000000, 0.194067360000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.194067360000000, 0.305932640000000, 0.694067360000000 ] mass: 121.760000 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.695690640000000, 0.804309360000000, 0.195690640000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.804309360000000, 0.195690640000000, 0.695690640000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.195690640000000, 0.695690640000000, 0.804309360000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.304309360000000, 0.304309360000000, 0.304309360000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.446247970000000, 0.053752030000000, 0.946247970000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.053752030000000, 0.946247970000000, 0.446247970000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.946247970000000, 0.446247970000000, 0.053752030000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.553752030000000, 0.553752030000000, 0.553752030000000 ] mass: 204.383300 reduced_to: 24 - symbol: Tl # 25 coordinates: [ 0.906904980000000, 0.593095020000000, 0.406904980000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.593095020000000, 0.406904980000000, 0.906904980000000 ] mass: 204.383300 reduced_to: 26 - symbol: Tl # 27 coordinates: [ 0.406904980000000, 0.906904980000000, 0.593095020000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 28 coordinates: [ 0.093095020000000, 0.093095020000000, 0.093095020000000 ] mass: 204.383300 reduced_to: 28supercell: lattice: - [ 9.285545689999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.285545689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.285545689999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.898569510000000, 0.549402820000000, 0.735307450000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.398569510000000, 0.950597180000000, 0.264692550000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.101430490000000, 0.049402820000000, 0.764692550000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.950597180000000, 0.264692550000000, 0.398569510000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.764692550000000, 0.101430490000000, 0.049402820000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.264692550000000, 0.398569510000000, 0.950597180000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.549402820000000, 0.735307450000000, 0.898569510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.735307450000000, 0.898569510000000, 0.549402820000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.049402820000000, 0.764692550000000, 0.101430490000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.450597180000000, 0.235307450000000, 0.601430490000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.235307450000000, 0.601430490000000, 0.450597180000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.601430490000000, 0.450597180000000, 0.235307450000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.805932640000000, 0.805932640000000, 0.805932640000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.694067360000000, 0.194067360000000, 0.305932640000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.305932640000000, 0.694067360000000, 0.194067360000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.194067360000000, 0.305932640000000, 0.694067360000000 ] mass: 121.760000 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.695690640000000, 0.804309360000000, 0.195690640000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.804309360000000, 0.195690640000000, 0.695690640000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.195690640000000, 0.695690640000000, 0.804309360000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.304309360000000, 0.304309360000000, 0.304309360000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.446247970000000, 0.053752030000000, 0.946247970000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.053752030000000, 0.946247970000000, 0.446247970000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.946247970000000, 0.446247970000000, 0.053752030000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.553752030000000, 0.553752030000000, 0.553752030000000 ] mass: 204.383300 reduced_to: 24 - symbol: Tl # 25 coordinates: [ 0.906904980000000, 0.593095020000000, 0.406904980000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.593095020000000, 0.406904980000000, 0.906904980000000 ] mass: 204.383300 reduced_to: 26 - symbol: Tl # 27 coordinates: [ 0.406904980000000, 0.906904980000000, 0.593095020000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 28 coordinates: [ 0.093095020000000, 0.093095020000000, 0.093095020000000 ] mass: 204.383300 reduced_to: 28born_effective_charge:- # 1 (Se) - [ -2.904160750000000, 0.590832350000000, -0.039709650000000 ] - [ 0.429966510000000, -3.209829820000000, 0.106539210000000 ] - [ 0.017718780000000, 0.018178370000000, -3.403441690000000 ]- # 2 (Se) - [ -2.904160750000000, -0.590832350000000, 0.039709650000000 ] - [ -0.429966510000000, -3.209829820000000, 0.106539210000000 ] - [ -0.017718780000000, 0.018178370000000, -3.403441690000000 ]- # 3 (Se) - [ -2.904160750000000, -0.590832350000000, -0.039709650000000 ] - [ -0.429966510000000, -3.209829820000000, -0.106539210000000 ] - [ 0.017718780000000, -0.018178370000000, -3.403441690000000 ]- # 4 (Se) - [ -3.209829820000000, 0.106539210000000, -0.429966510000000 ] - [ 0.018178370000000, -3.403441690000000, -0.017718780000000 ] - [ -0.590832350000000, 0.039709650000000, -2.904160750000000 ]- # 5 (Se) - [ -3.403441690000000, 0.017718780000000, -0.018178370000000 ] - [ -0.039709650000000, -2.904160750000000, -0.590832350000000 ] - [ -0.106539210000000, -0.429966510000000, -3.209829820000000 ]- # 6 (Se) - [ -3.403441690000000, -0.017718780000000, 0.018178370000000 ] - [ 0.039709650000000, -2.904160750000000, -0.590832350000000 ] - [ 0.106539210000000, -0.429966510000000, -3.209829820000000 ]- # 7 (Se) - [ -3.209829820000000, 0.106539210000000, 0.429966510000000 ] - [ 0.018178370000000, -3.403441690000000, 0.017718780000000 ] - [ 0.590832350000000, -0.039709650000000, -2.904160750000000 ]- # 8 (Se) - [ -3.403441690000000, 0.017718780000000, 0.018178370000000 ] - [ -0.039709650000000, -2.904160750000000, 0.590832350000000 ] - [ 0.106539210000000, 0.429966510000000, -3.209829820000000 ]- # 9 (Se) - [ -3.209829820000000, -0.106539210000000, -0.429966510000000 ] - [ -0.018178370000000, -3.403441690000000, 0.017718780000000 ] - [ -0.590832350000000, -0.039709650000000, -2.904160750000000 ]- # 10 (Se) - [ -3.209829820000000, -0.106539210000000, 0.429966510000000 ] - [ -0.018178370000000, -3.403441690000000, -0.017718780000000 ] - [ 0.590832350000000, 0.039709650000000, -2.904160750000000 ]- # 11 (Se) - [ -3.403441690000000, -0.017718780000000, -0.018178370000000 ] - [ 0.039709650000000, -2.904160750000000, 0.590832350000000 ] - [ -0.106539210000000, 0.429966510000000, -3.209829820000000 ]- # 12 (Se) - [ -2.904160750000000, 0.590832350000000, 0.039709650000000 ] - [ 0.429966510000000, -3.209829820000000, -0.106539210000000 ] - [ -0.017718780000000, -0.018178370000000, -3.403441690000000 ]- # 13 (Sb) - [ 2.520577980000000, -0.428533570000000, -0.314731050000000 ] - [ -0.314731050000000, 2.520577980000000, -0.428533570000000 ] - [ -0.428533570000000, -0.314731060000000, 2.520577980000000 ]- # 14 (Sb) - [ 2.520577980000000, -0.428533570000000, 0.314731050000000 ] - [ -0.314731050000000, 2.520577980000000, 0.428533570000000 ] - [ 0.428533570000000, 0.314731060000000, 2.520577980000000 ]- # 15 (Sb) - [ 2.520577980000000, 0.428533570000000, 0.314731050000000 ] - [ 0.314731050000000, 2.520577980000000, -0.428533570000000 ] - [ 0.428533570000000, -0.314731060000000, 2.520577980000000 ]- # 16 (Sb) - [ 2.520577980000000, 0.428533570000000, -0.314731050000000 ] - [ 0.314731050000000, 2.520577980000000, 0.428533570000000 ] - [ -0.428533570000000, 0.314731060000000, 2.520577980000000 ]- # 17 (Tl) - [ 2.378325260000000, -0.333942590000000, 0.029030530000000 ] - [ -0.029030530000000, 2.378325260000000, -0.333942590000000 ] - [ 0.333942590000000, -0.029030530000000, 2.378325260000000 ]- # 18 (Tl) - [ 2.378325260000000, -0.333942590000000, -0.029030530000000 ] - [ -0.029030530000000, 2.378325260000000, 0.333942590000000 ] - [ -0.333942590000000, 0.029030530000000, 2.378325260000000 ]- # 19 (Tl) - [ 2.378325260000000, 0.333942590000000, -0.029030530000000 ] - [ 0.029030530000000, 2.378325260000000, -0.333942590000000 ] - [ -0.333942590000000, -0.029030530000000, 2.378325260000000 ]- # 20 (Tl) - [ 2.378325260000000, 0.333942590000000, 0.029030530000000 ] - [ 0.029030530000000, 2.378325260000000, 0.333942590000000 ] - [ 0.333942590000000, 0.029030530000000, 2.378325260000000 ]- # 21 (Tl) - [ 2.354438210000000, -0.589228940000000, 0.502722970000000 ] - [ -0.502722970000000, 2.354438210000000, -0.589228940000000 ] - [ 0.589228940000000, -0.502722970000000, 2.354438210000000 ]- # 22 (Tl) - [ 2.354438210000000, -0.589228940000000, -0.502722970000000 ] - [ -0.502722970000000, 2.354438210000000, 0.589228940000000 ] - [ -0.589228940000000, 0.502722970000000, 2.354438210000000 ]- # 23 (Tl) - [ 2.354438210000000, 0.589228940000000, -0.502722970000000 ] - [ 0.502722970000000, 2.354438210000000, -0.589228940000000 ] - [ -0.589228940000000, -0.502722970000000, 2.354438210000000 ]- # 24 (Tl) - [ 2.354438210000000, 0.589228940000000, 0.502722970000000 ] - [ 0.502722970000000, 2.354438210000000, 0.589228940000000 ] - [ 0.589228940000000, 0.502722970000000, 2.354438210000000 ]- # 25 (Tl) - [ 2.264090820000000, -0.063953030000000, -0.005497450000000 ] - [ 0.005497450000000, 2.264090820000000, -0.063953020000000 ] - [ 0.063953020000000, 0.005497450000000, 2.264090820000000 ]- # 26 (Tl) - [ 2.264090820000000, -0.063953030000000, 0.005497450000000 ] - [ 0.005497450000000, 2.264090820000000, 0.063953020000000 ] - [ -0.063953020000000, -0.005497450000000, 2.264090820000000 ]- # 27 (Tl) - [ 2.264090820000000, 0.063953030000000, 0.005497450000000 ] - [ -0.005497450000000, 2.264090820000000, -0.063953020000000 ] - [ -0.063953020000000, 0.005497450000000, 2.264090820000000 ]- # 28 (Tl) - [ 2.264090820000000, 0.063953030000000, -0.005497450000000 ] - [ -0.005497450000000, 2.264090820000000, 0.063953020000000 ] - [ 0.063953020000000, -0.005497450000000, 2.264090820000000 ]dielectric_constant: - [ 16.399744240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.399744240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.399744240000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0227721300000000, 0.0130390100000000, 0.0012825500000000 ] - [ -0.0000884800000000, 0.0002085600000000, -0.0005822900000000 ] - [ -0.0003441500000000, -0.0000808900000000, 0.0000988700000000 ] - [ -0.0004055000000000, -0.0003647400000000, -0.0000329600000000 ] - [ -0.0004241400000000, 0.0000778200000000, -0.0007487200000000 ] - [ 0.0026347300000000, -0.0016772500000000, 0.0004251300000000 ] - [ 0.0062482200000000, -0.0033093000000000, -0.0031940500000000 ] - [ 0.0007482400000000, -0.0031884300000000, 0.0018200400000000 ] - [ 0.0001421100000000, 0.0001914700000000, 0.0016854200000000 ] - [ 0.0008574600000000, 0.0001742400000000, 0.0000801100000000 ] - [ 0.0026041700000000, 0.0000329500000000, -0.0003595000000000 ] - [ -0.0007883700000000, -0.0002188500000000, -0.0002725400000000 ] - [ 0.0063770100000000, -0.0107164200000000, -0.0030047600000000 ] - [ 0.0004942200000000, 0.0000951200000000, 0.0003292100000000 ] - [ -0.0005187500000000, 0.0000240900000000, -0.0004645100000000 ] - [ -0.0008623400000000, 0.0001678900000000, 0.0003955400000000 ] - [ 0.0002949300000000, -0.0000897800000000, 0.0000352300000000 ] - [ 0.0005963800000000, 0.0019795500000000, 0.0005580000000000 ] - [ 0.0053918800000000, 0.0035655900000000, 0.0015757400000000 ] - 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